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	hartrees
Energy at 0K	-476.627715
Energy at 298.15K	-476.632169
HF Energy	-476.457852
Nuclear repulsion energy	101.015470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3150	3022	13.87
2	A₁	1508	1447	3.21
3	A₁	1148	1101	1.85
4	A₁	1053	1011	0.85
5	A₁	633	607	23.58
6	A₂	3232	3100	0.00
7	A₂	1207	1158	0.00
8	A₂	909	872	0.00
9	B₁	3246	3114	4.29
10	B₁	963	924	3.55
11	B₁	842	807	0.34
12	B₂	3148	3021	12.61
13	B₂	1485	1425	0.57
14	B₂	1082	1038	26.11
15	B₂	674	647	0.50

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.867
C2	0.000	0.739	-0.797
C3	0.000	-0.739	-0.797
H4	-0.911	1.250	-1.074
H5	0.911	1.250	-1.074
H6	0.911	-1.250	-1.074
H7	-0.911	-1.250	-1.074

	S1	C2	C3	H4	H5	H6	H7
S1		1.8207	1.8207	2.4815	2.4815	2.4815	2.4815
C2	1.8207		1.4786	1.0802	1.0802	2.2050	2.2050
C3	1.8207	1.4786		2.2050	2.2050	1.0802	1.0802
H4	2.4815	1.0802	2.2050		1.8219	3.0927	2.4991
H5	2.4815	1.0802	2.2050	1.8219		2.4991	3.0927
H6	2.4815	2.2050	1.0802	3.0927	2.4991		1.8219
H7	2.4815	2.2050	1.0802	2.4991	3.0927	1.8219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.043	S1	C2	H4	115.218
S1	C2	H5	115.218	S1	C3	C2	66.043
S1	C3	H6	115.218	S1	C3	H7	115.218
C2	S1	C3	47.913	C2	C3	H6	118.187
C2	C3	H7	118.187	C3	C2	H4	118.187
C3	C2	H5	118.187	H4	C2	H5	114.982
H6	C3	H7	114.982

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	-0.143
2	C	-0.204
3	C	-0.204
4	H	0.138
5	H	0.138
6	H	0.138
7	H	0.138

	x	y	z	Total
	0.000	0.000	-1.955	1.955
CHELPG
AIM
ESP

<r²>	56.629
(<r²>)^1/2	7.525

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)